({1-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

• ChemBase编号: 768001
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C18H23N7O/c1-23(2)10-14-11-25(22-21-14)15-5-7-24(8-6-15)18(26)13-3-4-16-17(9-13)20-12-19-16/h3-4,9,11-12,15H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: XUOBVTSGBXFSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine
• IUPAC传统名: ({1-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)dimethylamine
• 别名: ({1-[1-(1H-benzimidazol-5-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 11.749017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0454546
• LogD (pH = 7.4): 0.32290858
• Log P: 0.43723178
• 摩尔折射率: 110.6422 cm^3
• 极化性: 38.529762 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.68
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4